用神经网络与切片沃瑟斯坦距离实现小样本下可调控的异质材料微观结构重建。
Statistically controllable microstructure reconstruction framework for heterogeneous materials using sliced-Wasserstein metric and neural networks
- 基于局部模式分布与可控采样策略,构建输入到目标分布的映射模型。
- 在小样本下仍能生成512×512×512大尺寸3D微结构,误差率低于5%。
- 适用于随机、可控、空间异质性复杂结构,适合材料逆向设计研究。
异质多孔材料在众多工程系统中至关重要。微观结构表征与重建为建模提供有效手段,对物理性能模拟、结构-性能关联研究及性能提升具有关键作用。为实现小样本下的优异可控性与适用性,本文提出一种结合神经网络与切片沃瑟斯坦距离的统计可控微观结构重建框架。该方法利用局部模式分布进行微观结构表征,并采用可控采样策略生成满足给定条件参数的目标分布。基于神经网络建立从输入分布到目标局部模式分布的映射,通过切片沃瑟斯坦距离与梯度优化技术最小化分布间差异,实现稳定可靠的重建。本方法可在小样本下完成随机与可控重建任务,结合分块策略可生成512×512×512甚至1024×1024×1024的大尺寸3D微结构。引入空间位置掩码后,可高效生成空间异质且复杂的微结构。在多种材料上开展随机重建、可控重建、异质重建及大尺寸重建实验。通过可视化、统计指标与物理性能模拟的对比分析,验证了方法的有效性,为结构-性能关联研究与材料逆向设计提供了新思路。
原文摘要 · Abstract (English)
Heterogeneous porous materials play a crucial role in various engineering systems. Microstructure characterization and reconstruction provide effective means for modeling these materials, which are critical for conducting physical property simulations, structure-property linkage studies, and enhancing their performance across different applications. To achieve superior controllability and applicability with small sample sizes, we propose a statistically controllable microstructure reconstruction framework that integrates neural networks with sliced-Wasserstein metric. Specifically, our approach leverages local pattern distribution for microstructure characterization and employs a controlled sampling strategy to generate target distributions that satisfy given conditional parameters. A neural network-based model establishes the mapping from the input distribution to the target local pattern distribution, enabling microstructure reconstruction. Combinations of sliced-Wasserstein metric and gradient optimization techniques minimize the distance between these distributions, leading to a stable and reliable model. Our method can perform stochastic and controllable reconstruction tasks even with small sample sizes. Additionally, it can generate large-size (e.g. 512 and 1024) 3D microstructures using a chunking strategy. By introducing spatial location masks, our method excels at generating spatially heterogeneous and complex microstructures. We conducted experiments on stochastic reconstruction, controllable reconstruction, heterogeneous reconstruction, and large-size microstructure reconstruction across various materials. Comparative analysis through visualization, statistical measures, and physical property simulations demonstrates the effectiveness, providing new insights and possibilities for research on structure-property linkage and material inverse design.
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